Compound Detail
CHEMBL1789994
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CC[N+](C)(CC)CCCCOc1ccc2c(c1)C(=O)c1cc(OCCCC[N+](C)(CC)CC)ccc1-2.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL1789994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVYJGQMNZLHRFK-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1618726 |
| Active Moiety | CHEMBL1618726 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
496.7
MW (Da)
6.19
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.18
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.02 | 5.9 | 960.0 | 2 |
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 5.91 | 5.91 | 1240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 960.0 | nM | 6.02 | PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... | - |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 1240.0 | nM | 5.91 | PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen... | - |
| Unchecked | IC50 | = | 1680.0 | nM | 5.78 | PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... | - |
Data from ChEMBL 36 via Core Engine